MMsINC Database Search


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MMsINC code: MMs02231153

Type: Neutral
Formula: C₁₆H₂₅NO

SMILES:

O=C(N(CCC)CCC)c1ccc(cc1)C(C)C

InChI:

InChI=1/C16H25NO/c1-5-11-17(12-6-2)16(18)15-9-7-14(8-10-15)13(3)4/h7-10,13H,5-6,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1086 kcal/mol

Physical Properties
Molecular Weight: 247.382 g/mol	logS: -3.98734	SlogP: 4.0722	Reactive groups: 0

Topological Properties
Globularity: 0.0684713	Sterimol/B1: 3.42203	Sterimol/B2: 3.51993	Sterimol/B3: 3.52686
Sterimol/B4: 6.69204	Sterimol/L: 15.43

Surface and Volume Properties
Accessible surface: 519.625	Positive charged surface: 357.545	Negative charged surface: 162.08	Volume: 279.125
Hydrophobic surface: 407.471	Hydrophilic surface: 112.154

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.